Enhancement of Atmospheric Nucleation Precursors on Iodic Acid-Induced Nucleation: Predictive Model and Mechanism
Iodic acid (IA) has recently been recognized as a key driver for new particle formation (NPF) in marine atmospheres. However, the knowledge of which atmospheric vapors can enhance IA-induced NPF remains limited. The unique halogen bond (XB)-forming capacity of IA makes it difficult to evaluate the e...
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| Veröffentlicht in: | Environmental science & technology 2023-05, Vol.57 (17), p.6944-6954 |
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| creator | Ma, Fangfang Xie, Hong-Bin Zhang, Rongjie Su, Lihao Jiang, Qi Tang, Weihao Chen, Jingwen Engsvang, Morten Elm, Jonas He, Xu-Cheng |
| description | Iodic acid (IA) has recently been recognized as a key driver for new particle formation (NPF) in marine atmospheres. However, the knowledge of which atmospheric vapors can enhance IA-induced NPF remains limited. The unique halogen bond (XB)-forming capacity of IA makes it difficult to evaluate the enhancing potential (EP) of target compounds on IA-induced NPF based on widely studied sulfuric acid systems. Herein, we employed a three-step procedure to evaluate the EP of potential atmospheric nucleation precursors on IA-induced NPF. First, we evaluated the EP of 63 precursors by simulating the formation free energies (ΔG) of the IA-containing dimer clusters. Among all dimer clusters, 44 contained XBs, demonstrating that XBs are frequently formed. Based on the calculated ΔG values, a quantitative structure–activity relationship model was developed for evaluating the EP of other precursors. Second, amines and O/S-atom-containing acids were found to have high EP, with diethylamine (DEA) yielding the highest potential to enhance IA-induced nucleation by combining both the calculated ΔG and atmospheric concentration of considered 63 precursors. Finally, by studying larger (IA)1–3(DEA)1–3 clusters, we found that the IA-DEA system with merely 0.1 ppt (2.5×106 cm–3) DEA yields comparable nucleation rates to that of the IA–iodous acid system. |
| doi_str_mv | 10.1021/acs.est.3c01034 |
| format | Article |
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However, the knowledge of which atmospheric vapors can enhance IA-induced NPF remains limited. The unique halogen bond (XB)-forming capacity of IA makes it difficult to evaluate the enhancing potential (EP) of target compounds on IA-induced NPF based on widely studied sulfuric acid systems. Herein, we employed a three-step procedure to evaluate the EP of potential atmospheric nucleation precursors on IA-induced NPF. First, we evaluated the EP of 63 precursors by simulating the formation free energies (ΔG) of the IA-containing dimer clusters. Among all dimer clusters, 44 contained XBs, demonstrating that XBs are frequently formed. Based on the calculated ΔG values, a quantitative structure–activity relationship model was developed for evaluating the EP of other precursors. Second, amines and O/S-atom-containing acids were found to have high EP, with diethylamine (DEA) yielding the highest potential to enhance IA-induced nucleation by combining both the calculated ΔG and atmospheric concentration of considered 63 precursors. Finally, by studying larger (IA)1–3(DEA)1–3 clusters, we found that the IA-DEA system with merely 0.1 ppt (2.5×106 cm–3) DEA yields comparable nucleation rates to that of the IA–iodous acid system.</description><identifier>ISSN: 0013-936X</identifier><identifier>ISSN: 1520-5851</identifier><identifier>EISSN: 1520-5851</identifier><identifier>DOI: 10.1021/acs.est.3c01034</identifier><identifier>PMID: 37083433</identifier><language>eng</language><publisher>United States: American Chemical Society</publisher><subject>Amines ; Atmosphere - chemistry ; Biogeochemical Cycling ; Clusters ; Dimers ; environmental science ; Gases ; halogens ; Iodates ; Nucleation ; Precursors ; Prediction models ; quantitative structure-activity relationships ; Sulfuric acid ; technology ; Vapors</subject><ispartof>Environmental science & technology, 2023-05, Vol.57 (17), p.6944-6954</ispartof><rights>2023 The Authors. Published by American Chemical Society</rights><rights>Copyright American Chemical Society May 2, 2023</rights><rights>2023 The Authors. 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Xie, Hong-Bin ; Zhang, Rongjie ; Su, Lihao ; Jiang, Qi ; Tang, Weihao ; Chen, Jingwen ; Engsvang, Morten ; Elm, Jonas ; He, Xu-Cheng</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a491t-4dffc6165fbab77b7503aa6220f3e79f87adf8707171dbd4f23458905b6b3b233</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>Amines</topic><topic>Atmosphere - chemistry</topic><topic>Biogeochemical Cycling</topic><topic>Clusters</topic><topic>Dimers</topic><topic>environmental science</topic><topic>Gases</topic><topic>halogens</topic><topic>Iodates</topic><topic>Nucleation</topic><topic>Precursors</topic><topic>Prediction models</topic><topic>quantitative structure-activity relationships</topic><topic>Sulfuric acid</topic><topic>technology</topic><topic>Vapors</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Ma, Fangfang</creatorcontrib><creatorcontrib>Xie, Hong-Bin</creatorcontrib><creatorcontrib>Zhang, Rongjie</creatorcontrib><creatorcontrib>Su, Lihao</creatorcontrib><creatorcontrib>Jiang, Qi</creatorcontrib><creatorcontrib>Tang, Weihao</creatorcontrib><creatorcontrib>Chen, Jingwen</creatorcontrib><creatorcontrib>Engsvang, Morten</creatorcontrib><creatorcontrib>Elm, Jonas</creatorcontrib><creatorcontrib>He, Xu-Cheng</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>Biotechnology Research Abstracts</collection><collection>Environment Abstracts</collection><collection>Industrial and Applied Microbiology Abstracts (Microbiology A)</collection><collection>Toxicology Abstracts</collection><collection>Technology Research Database</collection><collection>Environmental Sciences and Pollution Management</collection><collection>Engineering Research Database</collection><collection>Biotechnology and BioEngineering Abstracts</collection><collection>Environment Abstracts</collection><collection>MEDLINE - Academic</collection><collection>AGRICOLA</collection><collection>AGRICOLA - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>Environmental science & technology</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Ma, Fangfang</au><au>Xie, Hong-Bin</au><au>Zhang, Rongjie</au><au>Su, Lihao</au><au>Jiang, Qi</au><au>Tang, Weihao</au><au>Chen, Jingwen</au><au>Engsvang, Morten</au><au>Elm, Jonas</au><au>He, Xu-Cheng</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Enhancement of Atmospheric Nucleation Precursors on Iodic Acid-Induced Nucleation: Predictive Model and Mechanism</atitle><jtitle>Environmental science & technology</jtitle><addtitle>Environ. Sci. Technol</addtitle><date>2023-05-02</date><risdate>2023</risdate><volume>57</volume><issue>17</issue><spage>6944</spage><epage>6954</epage><pages>6944-6954</pages><issn>0013-936X</issn><issn>1520-5851</issn><eissn>1520-5851</eissn><abstract>Iodic acid (IA) has recently been recognized as a key driver for new particle formation (NPF) in marine atmospheres. However, the knowledge of which atmospheric vapors can enhance IA-induced NPF remains limited. The unique halogen bond (XB)-forming capacity of IA makes it difficult to evaluate the enhancing potential (EP) of target compounds on IA-induced NPF based on widely studied sulfuric acid systems. Herein, we employed a three-step procedure to evaluate the EP of potential atmospheric nucleation precursors on IA-induced NPF. First, we evaluated the EP of 63 precursors by simulating the formation free energies (ΔG) of the IA-containing dimer clusters. Among all dimer clusters, 44 contained XBs, demonstrating that XBs are frequently formed. Based on the calculated ΔG values, a quantitative structure–activity relationship model was developed for evaluating the EP of other precursors. Second, amines and O/S-atom-containing acids were found to have high EP, with diethylamine (DEA) yielding the highest potential to enhance IA-induced nucleation by combining both the calculated ΔG and atmospheric concentration of considered 63 precursors. Finally, by studying larger (IA)1–3(DEA)1–3 clusters, we found that the IA-DEA system with merely 0.1 ppt (2.5×106 cm–3) DEA yields comparable nucleation rates to that of the IA–iodous acid system.</abstract><cop>United States</cop><pub>American Chemical Society</pub><pmid>37083433</pmid><doi>10.1021/acs.est.3c01034</doi><tpages>11</tpages><orcidid>https://orcid.org/0000-0003-3736-4329</orcidid><orcidid>https://orcid.org/0000-0002-7416-306X</orcidid><orcidid>https://orcid.org/0000-0002-5756-3336</orcidid><orcidid>https://orcid.org/0000-0001-5341-1450</orcidid><orcidid>https://orcid.org/0000-0002-9119-9785</orcidid><oa>free_for_read</oa></addata></record> |
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| subjects | Amines Atmosphere - chemistry Biogeochemical Cycling Clusters Dimers environmental science Gases halogens Iodates Nucleation Precursors Prediction models quantitative structure-activity relationships Sulfuric acid technology Vapors |
| title | Enhancement of Atmospheric Nucleation Precursors on Iodic Acid-Induced Nucleation: Predictive Model and Mechanism |
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